[4,5-dichloro-2-(3-imidazol-1-ylpropyl)-1,3-dihydroisoindol-1-yl]methanamine

C15H18Cl2N4 — CID 110450092

IUPAC[4,5-dichloro-2-(3-imidazol-1-ylpropyl)-1,3-dihydroisoindol-1-yl]methanamine
SMILESNCC1c2ccc(Cl)c(Cl)c2CN1CCCn1ccnc1
InChIInChI=1S/C15H18Cl2N4/c16-13-3-2-11-12(15(13)17)9-21(14(11)8-18)6-1-5-20-7-4-19-10-20/h2-4,7,10,14H,1,5-6,8-9,18H2
InChIKeyXQISTOZDTRIIFA-UHFFFAOYSA-N
MW325.24 g/mol
LogP3.10
Rot. Bonds5

About [4,5-dichloro-2-(3-imidazol-1-ylpropyl)-1,3-dihydroisoindol-1-yl]methanamine

[4,5-dichloro-2-(3-imidazol-1-ylpropyl)-1,3-dihydroisoindol-1-yl]methanamine (PubChem CID 110450092) has the molecular formula C15H18Cl2N4 and a molecular weight of 325.24 g/mol. Its IUPAC name is [4,5-dichloro-2-(3-imidazol-1-ylpropyl)-1,3-dihydroisoindol-1-yl]methanamine.

Molecular Properties

Compound Name[4,5-dichloro-2-(3-imidazol-1-ylpropyl)-1,3-dihydroisoindol-1-yl]methanamine
PubChem CID110450092
Molecular FormulaC15H18Cl2N4
Molecular Weight325.24 g/mol
Exact Mass324.09
IUPAC Name[4,5-dichloro-2-(3-imidazol-1-ylpropyl)-1,3-dihydroisoindol-1-yl]methanamine
SMILESNCC1c2ccc(Cl)c(Cl)c2CN1CCCn1ccnc1
InChIInChI=1S/C15H18Cl2N4/c16-13-3-2-11-12(15(13)17)9-21(14(11)8-18)6-1-5-20-7-4-19-10-20/h2-4,7,10,14H,1,5-6,8-9,18H2
InChIKeyXQISTOZDTRIIFA-UHFFFAOYSA-N
XLogP3.10
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]propan-1-ol
CID 82544402
2-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]ethanol
CID 82544408
[2-(4-imidazol-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82545229
3-(aminomethyl)-2-(3-imidazol-1-ylpropyl)-N,N-dimethyl-1,3-dihydroisoindol-5-amine
CID 82544969
[2-(3-imidazol-1-ylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 63948415
(5-chloro-4-methyl-2-propyl-1,3-dihydroisoindol-1-yl)methanamine
CID 82544812
[1-(3-imidazol-1-ylpropyl)piperidin-2-yl]methanamine
CID 61493086
2,3,4-trichloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 4914515
2-(3,4-dichlorophenyl)-4-(3-imidazol-1-ylpropyl)morpholine
CID 56880923
2-[2-[1-(aminomethyl)-5-chloro-4-methyl-1,3-dihydroisoindol-2-yl]ethoxy]ethanol
CID 82544787
3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 19864194
[4-(3-imidazol-1-ylpropyl)-5-methylmorpholin-2-yl]methanamine
CID 81216998

Frequently Asked Questions

What is the IUPAC name of [4,5-dichloro-2-(3-imidazol-1-ylpropyl)-1,3-dihydroisoindol-1-yl]methanamine?
The IUPAC name of [4,5-dichloro-2-(3-imidazol-1-ylpropyl)-1,3-dihydroisoindol-1-yl]methanamine (CID 110450092) is [4,5-dichloro-2-(3-imidazol-1-ylpropyl)-1,3-dihydroisoindol-1-yl]methanamine.
What is the SMILES notation for [4,5-dichloro-2-(3-imidazol-1-ylpropyl)-1,3-dihydroisoindol-1-yl]methanamine?
The canonical SMILES for [4,5-dichloro-2-(3-imidazol-1-ylpropyl)-1,3-dihydroisoindol-1-yl]methanamine is NCC1c2ccc(Cl)c(Cl)c2CN1CCCn1ccnc1.
What is the InChIKey of [4,5-dichloro-2-(3-imidazol-1-ylpropyl)-1,3-dihydroisoindol-1-yl]methanamine?
The InChIKey is XQISTOZDTRIIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N4/c16-13-3-2-11-12(15(13)17)9-21(14(11)8-18)6-1-5-20-7-4-19-10-20/h2-4,7,10,14H,1,5-6,8-9,18H2.
What are the key properties of [4,5-dichloro-2-(3-imidazol-1-ylpropyl)-1,3-dihydroisoindol-1-yl]methanamine?
[4,5-dichloro-2-(3-imidazol-1-ylpropyl)-1,3-dihydroisoindol-1-yl]methanamine has a molecular weight of 325.24 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dichloro-2-(3-imidazol-1-ylpropyl)-1,3-dihydroisoindol-1-yl]methanamine is sourced from PubChem (CID 110450092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).